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- Double-bond stereo
- 4 of 4 defined stereocentres
Ethyl (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylate
CCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
InChI=1S/C18H22O9/c1-2-26-17(24)18(25)8-13(21)16(23)14(9-18)27-15(22)6-4-10-3-5-11(19)12(20)7-10/h3-7,13-14,16,19-21,23,25H,2,8-9H2,1H3/b6-4+/t13-,14-,16-,18+/m1/s1
LEUHYTKFUDEERH-JKFBRHHXSA-N
CSID:9501472, http://www.chemspider.com/Chemical-Structure.9501472.html (accessed 23:25, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.21 (Adapted Stein & Brown method) Melting Pt (deg C): 229.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-015 (Modified Grain method) Subcooled liquid VP: 1.13E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.395e+004 log Kow used: -0.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.105E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.55 (KowWin est) Log Kaw used: -17.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2790 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8552 (weeks ) Biowin4 (Primary Survey Model) : 3.9388 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9441 Biowin6 (MITI Non-Linear Model): 0.6714 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6639 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.51E-010 Pa (1.13E-012 mm Hg) Log Koa (Koawin est ): 17.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+004 Octanol/air (Koa) model: 3.15E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.6444 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 80.3044 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.598 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.81 Log Koc: 1.697 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.427E-002 L/mol-sec Kb Half-Life at pH 8: 1.539 years Kb Half-Life at pH 7: 15.391 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.55 (estimated) Volatilization from Water: Henry LC: 5.37E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.132E+016 hours (8.883E+014 days) Half-Life from Model Lake : 2.326E+017 hours (9.691E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.51e-006 2.94 1000 Water 38.9 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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